1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one

C16H26O4 — CID 123336289

IUPAC1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one
SMILESCOCC(=O)CCC1(CC2(C)OC2CC=C(C)C)CO1
InChIInChI=1S/C16H26O4/c1-12(2)5-6-14-15(3,20-14)10-16(11-19-16)8-7-13(17)9-18-4/h5,14H,6-11H2,1-4H3
InChIKeyONUCVJBIDGRVCY-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.65
Rot. Bonds9

About 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one

1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one (PubChem CID 123336289) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one.

Molecular Properties

Compound Name1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one
PubChem CID123336289
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one
SMILESCOCC(=O)CCC1(CC2(C)OC2CC=C(C)C)CO1
InChIInChI=1S/C16H26O4/c1-12(2)5-6-14-15(3,20-14)10-16(11-19-16)8-7-13(17)9-18-4/h5,14H,6-11H2,1-4H3
InChIKeyONUCVJBIDGRVCY-UHFFFAOYSA-N
XLogP2.65
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-[5-(2-methyloxiran-2-yl)pentyl]oxirane
CID 143685491
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
(3R,4S)-5,5-dimethoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 134270849
(3R)-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 54272200
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 11652055
(3R,4S,5R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 138719822
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
2-chloro-N-[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]acetamide
CID 159132695
(2Z)-2-[(3R,4S,5S)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ylidene]acetic acid
CID 88930947
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
acetyl chloride;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] acetate
CID 158266454
(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
CID 126969769

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one?
The IUPAC name of 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one (CID 123336289) is 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one.
What is the SMILES notation for 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one?
The canonical SMILES for 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one is COCC(=O)CCC1(CC2(C)OC2CC=C(C)C)CO1.
What is the InChIKey of 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one?
The InChIKey is ONUCVJBIDGRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(2)5-6-14-15(3,20-14)10-16(11-19-16)8-7-13(17)9-18-4/h5,14H,6-11H2,1-4H3.
What are the key properties of 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one?
1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-[[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]methyl]oxiran-2-yl]butan-2-one is sourced from PubChem (CID 123336289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).